Discovery Cheminformatics Scientist for AI-Driven Drugs

Octant Bio; United States; Remote; USD 145,000 - 185,000; Full time

Benefits offered by this job

Health benefits

Equity

401(k) matching

Job summary

Octant Bio seeks a scientist with strong chemical and computational background to drive small molecule drug discovery. You will apply cheminformatics and machine learning to live programs, iterating with chemistry and biology teams in a fast-paced environment.

You will expand capabilities, design virtual libraries with nanoscale/microscale synthesis, and contribute to scalable data and computational platforms to enable scientists to access analytics with rigor.

Qualifications

• PhD in chemistry, CS, statistics or related field.
• 2+ years of drug discovery experience in academia or industry.
• Fluent discussions with chemists on structure-property relationships.

Responsibilities

• Lead cheminformatics on multiple drug discovery programs with biologists weekly.
• Expand cheminformatics and ML capabilities, including predictive models.
• Collaborate with chemists to design and test chemical libraries.
• Develop data and computational infrastructure for reproducible analyses.
• Build agentic workflows enabling AI-assisted compound decision making.

Skills

Cheminformatics

Machine learning in chemistry

Python programming

Cloud & data tooling

Structure-based chemistry

Education

PhD in Chemistry

PhD in Computer Science

PhD in Statistics

Tools

RDKit

Datamol

OEChem

Job description

Octant Bio seeks a scientist with strong chemical and computational background to drive small molecule drug discovery. You will apply cheminformatics and machine learning to live programs, iterating with chemistry and biology teams in a fast-paced environment.

You will expand capabilities, design virtual libraries with nanoscale/microscale synthesis, and contribute to scalable data and computational platforms to enable scientists to access analytics with rigor.